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computer-aided drug design

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3 results in Keywords: computer-aided drug design

Theoretical and Computational Chemistry

Accelerating Fragment Based Drug Discovery using Grand Canonical Nonequilibrium Candidate Monte Carlo

William Poole, Marley Samways, Davide Branduardi, Richard Taylor, Marcel Verdonk, Jonathan Essex

Version 1 posted 30 September 2024

291

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Theoretical and Computational Chemistry

SYNERGY OF ADVANCED MACHINE LEARNING AND DEEP NEURAL NETWORKS WITH CONSENSUS MOLECULAR DOCKING FOR ENHANCED POTENCY PREDICTION OF ALK INHIBITORS

The-Chuong Trinh, Tieu-Long Phan, Van-Thinh To, Thanh-An Pham, Gia-Bao Truong, Hoang-Son Le, Xuan-Truc Tran, Tuyen Ngoc Truong

Version 1 posted 05 September 2024

106

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Theoretical and Computational Chemistry

Combined physics- and machine-learning-based method to identify druggable binding sites using SILCS-Hotspots

Erik Nordquist, Mingtian Zhao, Anmol Kumar, Alex MacKerell

Version 2 posted 20 August 2024

323

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1

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